Article
Chemistry, Physical
Liam H. Britt, Ramin Eradeh, Chris Leung, Yuming Zhao
Summary: This study systematically investigates the properties and reactivities of various dimers of phenyldithiafulvene in the mixed-valence radical cation and dication states using density functional theory (DFT) analysis.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Hiroki Akutsu, Scott S. Turner, Yasuhiro Nakazawa
Summary: This compound exhibits a phase transition at 160 K, forming a crucial structure with 1D Heisenberg antiferromagnetic behavior, while further cooling below 140 K leads to the formation of a spin ladder system.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Physics, Multidisciplinary
Tadashi Kawamoto, Kohei Kurata, Takehiko Mori, Reiji Kumai
Summary: The structural, transport, and magnetic properties of the title compound were investigated, revealing a uniform donor stacking structure, quasi-two-dimensional square lattice electronic characteristics, and typical Mott insulator features.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
(2021)
Article
Chemistry, Inorganic & Nuclear
Songjie Yang, Matteo Zecchini, Andrew C. Brooks, Sara J. Krivickas, Desiree M. Dalligos, Anna M. Matuszek, Emma L. Stares, Melanie Pilkington, John D. Wallis
Summary: The synthesis of new BEDT-TTF derivatives with various structures and their transition metal salts' magnetic properties are discussed in the article. The structure and molecular structure of tris-donor systems containing ester links are also reported. X-ray crystal structures of two BEDT-TTF donors are presented.
Article
Materials Science, Multidisciplinary
T. Kobayashi, A. Suzuta, A. Kawamoto
Summary: In the salts of kappa-(BEDT-TTF)(2)Cu[N(CN)(2)]X (X = Cl, Br), the electronic properties can be characterized using a universal pressure-temperature phase diagram. However, previous research discovered that the X = I (kappa-I) salt exhibits a low-temperature insulating phase without antiferromagnetic ordering, which cannot be explained using the universal phase diagram. This is attributed to the presence of electronic inhomogeneity caused by the superlattice structure and/or disorder of the ethylene end groups, leading to different physical properties compared to those described by the universal phase diagram. The ratio of electronic inhomogeneity to bandwidth is found to be an essential parameter for this system.
Article
Materials Science, Multidisciplinary
Arkadiusz Frackowiak, Andrzej Lapinski, Iwona Olejniczak, Roman Swietlik, David Neubauer, Weiwu Li, Martin Dressel, Marc Fourmigue, Franck Camerel
Summary: The study investigated the metal-insulator phase transition and charge ordering phenomena in a two-dimensional weakly dimerized organic conductor through the measurement of polarized infrared reflectance spectra. The results showed a connection between the phase transition and the reorganization of hydrogen bonds, as well as electron-molecular vibration coupling, along with strong electronic correlations and electronic excitations observed in the material.
Article
Crystallography
Yohei Saito, Anja Loehle, Atsushi Kawamoto, Andrej Pustogow, Martin Dressel
Summary: This study discovered a method to achieve superconducting state between a metal and a Mott insulator range by partially substituting BEDT-STF and conducting experiments with pressure, forming a superconducting dome.
Article
Multidisciplinary Sciences
G. F. Olinga Mbala, M. T. Ottou Abe, Z. Ntieche, G. W. Ejuh, J. M. B. Ndjaka
Summary: The study demonstrates that doping C10H8S8 with 3B and 2B creates a strong donor-acceptor system, significantly improving its energy gap and leading to more interesting electronic properties.
Article
Chemistry, Multidisciplinary
Ania Sotuyo, Christopher A. Swendris, Kuthuru Suresh, Adam J. Matzger
Summary: This paper investigates the influence of symmetry on secondary interactions of noncentrosymmetric charge transfer cocrystals. It is found that the presence of nitro group interactions in the cocrystals correlates with the observation of centrosymmetry.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Physical
Iwona Olejniczak, Boleslaw Barszcz, Pascale Auban-Senzier, Harald O. Jeschke, Roman Wojciechowski, John A. Schlueter
Summary: We report the structural, transport, and optical properties of delta'-(BEDT-TTF) 2CF3CF2SO3 organic conductor synthesized by electrocrystallization, and present electronic structure calculations. The compound exhibits quasi-one-dimensional Fermi surfaces and the optical spectra indicate it is a dimer-Mott insulator. X-ray diffraction measurements reveal a structural phase transition at 200K, accompanied by a semiconductor-semiconductor transition observed in the resistivity measurements. This transition is accompanied by charge-ordering, as confirmed by the splitting of charge-sensitive vibrational modes observed in Raman and infrared spectra. The crystal structure, band structure calculations, and optical spectra suggest a horizontal stripe charge-order pattern.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Biochemistry & Molecular Biology
Santiago Gomez, Sara Gomez, Jorge David, Doris Guerra, Chiara Cappelli, Albeiro Restrepo
Summary: In this study, the neutral and zwitterionic forms of cysteine monomers were combined to explore the formation of cysteine dimers in aqueous environments. A total of 746 structurally different dimers were identified, held together by 80 different types of intermolecular contacts. These contacts, including primary hydrogen bonds, salt bridges, secondary hydrogen bonds, and dihydrogen bonds, contribute to the stability and structure of the dimers. Most of the dimers can be experimentally detected at room conditions based on their Gibbs bonding energies.
Article
Chemistry, Multidisciplinary
Lorenzo Catti, Haruna Narita, Yuya Tanaka, Hayato Sakai, Taku Hasobe, Nikolai Tkachenko, Michito Yoshizawa
Summary: This study introduces a new set of supramolecular nanotools for the generation and modulation of noncovalent/covalent pentacene dimer singlet fission (SF), which can convert to triplet pairs and individual triplets even under high dilution conditions. The encapsulated pentacene dimers exhibit high quantum yields and the yield of individual triplets is enhanced upon encapsulation. The SF features of both types of pentacene dimers can be readily tuned by changing the polyaromatic panels of the capsule.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Crystallography
Magali Allain, Cecile Meziere, Pascale Auban-Senzier, Narcis Avarvari
Summary: Tetramethyl-tetraselenafulvalene (TMTSF) and bis(ethylenedithio)-tetrathiafulvalene (BEDT-TTF) are key precursors in the field of molecular (super)conductors, forming various Bechgaard salts and compounds when electrocrystallized with different ligands. These materials exhibit interesting physical properties at different temperatures, such as spin density wave transitions and semiconductor behavior.
Article
Physics, Multidisciplinary
Nicolas Morales-Duran, Nai Chao Hu, Pawel Potasz, Allan H. MacDonald
Summary: Moiré materials in two-dimensional semiconductor heterobilayers are quantum simulators that can simulate unconventional states of matter in Hubbard physics, such as spin liquids, insulating ferromagnets, and superconductors. The interaction between electrons or holes in Moiré materials is more relevant compared to atomic scale systems.
PHYSICAL REVIEW LETTERS
(2022)
Article
Engineering, Electrical & Electronic
G. F. Olinga Mbala, C. D. D. Mveme, Z. Ntieche, G. W. Ejuh, J. M. B. Ndjaka, M. T. Ottou Abe
Summary: In this study, the impact of substituting hydrogen atoms with chlorine and bromine atoms in BEDT-TTF on nonlinear optical and electronic properties was investigated using ab-initio and density functional theory. The proposed materials showed good nonlinear optical response and optoelectronic properties, with potential applications in optoelectronic devices. The results obtained with the B3LYP/cc-pVDZ method were found to better fit experimental data in terms of geometric parameters.
OPTICAL AND QUANTUM ELECTRONICS
(2021)
Article
Chemistry, Multidisciplinary
Lida Ezzedinloo, Katrina A. Zenere, Zixi Xie, Manan Ahmed, Synove Scottwell, Mohan Bhadbhade, Helen E. A. Brand, Jack K. Clegg, Carol Hua, Natasha F. Sciortino, Lachlan C. Parker, Benjamin J. Powell, Cameron J. Kepert, Suzanne M. Neville
Summary: A new study revealed that the elastic coupling in the new SCO material occurs across multiple dimensional hierarchies, with intra-trimer coupling being significantly greater than intramolecular and intermolecular coupling. This clear hierarchy in the nature of elastic coupling in SCO materials is essential for the technological development of molecular switching materials.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
E. P. Kenny, A. C. Jacko, B. J. Powell
Summary: Using an atomistic approach, this study calculated the Heisenberg interactions between neighboring dimers in compounds of the EtnMe4-nX[Pd(dmit)(2)](2) family, finding a triangular model with one crystallographic axis having a much stronger exchange coupling than the others. The frustration further enhances the quasi-one-dimensionality. The study also showed that the difference in frustrated interchain couplings favors long-range magnetic order, with Neel ordering temperatures being of the same order of magnitude as experimentally measured values for most compounds.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Manan Ahmed, Katrina A. Zenere, Natasha F. Sciortino, Kasun S. A. Arachchige, Gemma F. Turner, Jace Cruddas, Carol Hua, Jason R. Price, Jack K. Clegg, Francisco Javier Valverde-Munoz, Jose A. Real, Guillaume Chastanet, Stephen A. Moggach, Cameron J. Kepert, Benjamin J. Powell, Suzanne M. Neville
Summary: This study investigates the effects of external stimuli on the Hofmann framework material, showing how manipulation of pore contents can regulate the balance between ferro- and antiferro-elastic interaction characters. The study highlights the complex mechanisms behind elastic interaction and the impact of external pressure and light-induced effects on the material properties.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
M. Nadeem, Jace Cruddas, Gian Ruzzi, Benjamin J. Powell
Summary: This article introduces a microscopic model combining crystal field theory with intermolecular interactions to explain experimental results of spin-crossover materials. Strategies for designing spin-crossover materials with higher stability temperatures are proposed.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Inorganic & Nuclear
Manan Ahmed, Kasun S. A. Arachchige, Zixi Xie, Jason R. Price, Jace Cruddas, Jack K. Clegg, Benjamin J. Powell, Cameron J. Kepert, Suzanne M. Neville
Summary: This study presents a detailed analysis of the structure and spin-crossover effects of a two-dimensional (2-D) Hofmann-like framework [Fe(furpy)(2)Pd(CN)(4)]center dot nG. The inclusion of guest modifications, particularly ethanol, affects the framework communication and local structure, leading to changes in the spin-state transition mechanism.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Ryuichi Murase, Timothy A. Hudson, Thomas S. Aldershof, Ky V. Nguyen, Jan G. Gluschke, Elise P. Kenny, Xiuwen Zhou, Tiesheng Wang, Martin P. van Koeverden, Benjamin J. Powell, Adam P. Micolich, Brendan F. Abrahams, Deanna M. D'Alessandro
Summary: This article introduces the multi-step redox properties and optical/electrochromic behavior of the two-dimensional framework [Cu(BTDAT)(MeOH)]. By using electron paramagnetic resonance and visible-near infrared spectroelectrochemistry, the mechanism for multi-step redox processes is elucidated. Computational band structure calculations predict delocalized electronic transport in the framework, suggesting that [Cu(BTDAT)(MeOH)] is a Mott insulator.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
H. L. Nourse, Ross H. McKenzie, B. J. Powell
Summary: We study the single-orbital Hubbard model on the half-filled decorated honeycomb lattice and find a correlation driven metal-insulator transition to two different insulating ground states. One is a dimer valence bond solid Mott insulator and the other is a broken C3-symmetry antiferromagnet.
Article
Chemistry, Inorganic & Nuclear
Luonan Xu, Zixi Xie, Katrina A. Zenere, Jack K. Clegg, Elise Kenny, Nicole J. Rijs, Guy N. L. Jameson, Cameron J. Kepert, Benjamin J. Powell, Suzanne M. Neville
Summary: The inclusion of 4,2 ':6',4''-terpyridine (TPy) as an angular bridging ligand in a Hofmann-type framework results in the formation of an irregular network. This network consists of both six- and five-coordinate Fe-II species. The octahedral sites exhibit thermally-induced spin-crossover (SCO) while the rare five-coordinate Fe-II sites remain in a high-spin state.
DALTON TRANSACTIONS
(2022)
Article
Materials Science, Multidisciplinary
Jace Cruddas, B. J. Powell
Summary: Elastic interactions between spin-crossover (SCO) molecules on the pyrochlore lattice can lead to the formation of three different spin-state ice phases, characterized by specific ice rules. The competition between entropies and enthalpies in SCO materials allows for temperature or pressure to change the ice rules, making the access to specific phases straightforward.
Article
Materials Science, Multidisciplinary
Jaime Merino, Manuel Fernandez Lopez, Ben J. Powell
Summary: In this study, electron correlation driven superconductivity was observed on a decorated honeycomb lattice, leading to singlet superconductivity with extended-s, extended-d, and f-wave symmetries. The f-wave singlet pairing enabled by lattice decoration could potentially result in high-temperature superconductivity in materials like Rb3TT center dot 2H(2)O and Mo3S7(dmit)(3).
Article
Physics, Multidisciplinary
D. C. Cavanagh, B. J. Powell
Summary: Magnetic fluctuations can destroy the Hebel-Slichter peak in conventional superconductors, leading to the absence of this peak as evidence of unconventional superconductivity in some materials. Applying pressure can restore the peak that has been disrupted by antiferromagnetic fluctuations.
PHYSICAL REVIEW RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
H. L. Nourse, Ross H. McKenzie, B. J. Powell
Summary: This paper reports 10 ground states resulting from strong correlations in the single-orbital Hubbard model on the decorated honeycomb lattice, including a variety of insulators and metals. These states arise from structures within the unit cell, which are absent in simpler lattices. The authors argue that insulating phases are prevalent on decorated lattices, providing a platform to explore the physics in many materials and coordination polymers.
Article
Chemistry, Physical
Anthony C. Jacko, Benjamin J. Powell
Summary: The study suggests that [(C2H5)(3)NH](2)Cu-2(C2O4)(3) may be a three-dimensional quantum spin liquid with highly anisotropic properties. The anisotropy arises from interference between different superexchange pathways, indicating that the behavior of localized spins can be significantly richer when involving multiple orbitals.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Xandria Ong, Manan Ahmed, Luonan Xu, Ashley T. Brennan, Carol Hua, Katrina A. Zenere, Zixi Xie, Cameron J. Kepert, Benjamin J. Powell, Suzanne M. Neville
Summary: Two analogous 2-D Hofmann-type frameworks incorporating the ligand benpy were studied for their spin-crossover cooperativity via hydrogen bonding. Structural analyses revealed interactions between benpy and guest molecules, as well as benpy-benpy aromatic contacts. Investigations into the impact of the metal-cyanide linker on spin-state transitions and hysteresis loops provided insights into cooperativity and structure-property relationships.
CHEMISTRY-SWITZERLAND
(2021)
Article
Chemistry, Inorganic & Nuclear
Manan Ahmed, Helen E. A. Brand, Vanessa K. Peterson, Jack K. Clegg, Cameron J. Kepert, Jason R. Price, Benjamin J. Powell, Suzanne M. Neville
Summary: In this study, a nitro-functionalised 1,2,4-triazole ligand was used to induce lattice distortion in a 2-D Hofmann framework material through competing supramolecular interactions. The crystallographic analyses revealed substantial deviations from a regular Hofmann structure, showing an array of ligand conformations and Fe-II coordination environments. Temperature-dependent magnetic susceptibility measurements showed a two-step spin crossover transition, providing insight into the competition between elastic interactions and crystallographically driven order.
DALTON TRANSACTIONS
(2021)
